2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid

C31H23N5O6 — CID 142438524

IUPAC2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
SMILESN/C(=N\c1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1)Nc1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1
InChIInChI=1S/C31H23N5O6/c32-31(33-21-7-3-19(4-8-21)29-35-23-13-17(15-27(37)38)1-11-25(23)41-29)34-22-9-5-20(6-10-22)30-36-24-14-18(16-28(39)40)2-12-26(24)42-30/h1-14H,15-16H2,(H,37,38)(H,39,40)(H3,32,33,34)
InChIKeyYRVXUSXMYBBCEW-UHFFFAOYSA-N
MW561.55 g/mol
LogP5.62
Rot. Bonds8

About 2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid

2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid (PubChem CID 142438524) has the molecular formula C31H23N5O6 and a molecular weight of 561.55 g/mol. Its IUPAC name is 2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
PubChem CID142438524
Molecular FormulaC31H23N5O6
Molecular Weight561.55 g/mol
Exact Mass561.16
IUPAC Name2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
SMILESN/C(=N\c1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1)Nc1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1
InChIInChI=1S/C31H23N5O6/c32-31(33-21-7-3-19(4-8-21)29-35-23-13-17(15-27(37)38)1-11-25(23)41-29)34-22-9-5-20(6-10-22)30-36-24-14-18(16-28(39)40)2-12-26(24)42-30/h1-14H,15-16H2,(H,37,38)(H,39,40)(H3,32,33,34)
InChIKeyYRVXUSXMYBBCEW-UHFFFAOYSA-N
XLogP5.62
TPSA177.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
CID 66706315
2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid
CID 82036585
2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341108
2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341099
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334885
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbenzamide
CID 1365709
N-[4-(5-benzamido-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 53356244
2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348156
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 21211482
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
CID 23989178
2-phenyl-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013315

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid (CID 142438524) is 2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid is N/C(=N\c1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1)Nc1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1.
What is the InChIKey of 2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid?
The InChIKey is YRVXUSXMYBBCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O6/c32-31(33-21-7-3-19(4-8-21)29-35-23-13-17(15-27(37)38)1-11-25(23)41-29)34-22-9-5-20(6-10-22)30-36-24-14-18(16-28(39)40)2-12-26(24)42-30/h1-14H,15-16H2,(H,37,38)(H,39,40)(H3,32,33,34).
What are the key properties of 2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid?
2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid has a molecular weight of 561.55 g/mol, XLogP of 5.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[N'-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamimidoyl]amino]phenyl]-1,3-benzoxazol-5-yl]acetic acid is sourced from PubChem (CID 142438524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).